5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C27H22F3N7 — CID 140886669

IUPAC5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(C)c1ccc(-n2c3c4cc(-c5cnc(N)cc5C(F)(F)F)ccc4ncc3n3cnnc23)cc1
InChIInChI=1S/C27H22F3N7/c1-26(2,3)16-5-7-17(8-6-16)37-24-18-10-15(19-12-33-23(31)11-20(19)27(28,29)30)4-9-21(18)32-13-22(24)36-14-34-35-25(36)37/h4-14H,1-3H3,(H2,31,33)
InChIKeyLMOOROAAVHUBFK-UHFFFAOYSA-N
MW501.52 g/mol
LogP6.18
Rot. Bonds2

About 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 140886669) has the molecular formula C27H22F3N7 and a molecular weight of 501.52 g/mol. Its IUPAC name is 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID140886669
Molecular FormulaC27H22F3N7
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)(C)c1ccc(-n2c3c4cc(-c5cnc(N)cc5C(F)(F)F)ccc4ncc3n3cnnc23)cc1
InChIInChI=1S/C27H22F3N7/c1-26(2,3)16-5-7-17(8-6-16)37-24-18-10-15(19-12-33-23(31)11-20(19)27(28,29)30)4-9-21(18)32-13-22(24)36-14-34-35-25(36)37/h4-14H,1-3H3,(H2,31,33)
InChIKeyLMOOROAAVHUBFK-UHFFFAOYSA-N
XLogP6.18
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 140886669) is 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine is CC(C)(C)c1ccc(-n2c3c4cc(-c5cnc(N)cc5C(F)(F)F)ccc4ncc3n3cnnc23)cc1.
What is the InChIKey of 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LMOOROAAVHUBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7/c1-26(2,3)16-5-7-17(8-6-16)37-24-18-10-15(19-12-33-23(31)11-20(19)27(28,29)30)4-9-21(18)32-13-22(24)36-14-34-35-25(36)37/h4-14H,1-3H3,(H2,31,33).
What are the key properties of 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 501.52 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[16-(4-tert-butylphenyl)-8,11,13,14,16-pentazatetracyclo[8.6.0.02,7.011,15]hexadeca-1,3,5,7,9,12,14-heptaen-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 140886669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).